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139139-93-8

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Basic Information
CAS No.: 139139-93-8
Name: (S)-H8-BINAP
Article Data: 2
Molecular Structure:
Molecular Structure of 139139-93-8 ((S)-H8-BINAP)
Formula: C44H40P2
Molecular Weight: 630.749
Synonyms: Phosphine,(5,5',6,6',7,7',8,8'-octahydro[1,1'-binaphthalene]-2,2'-diyl)bis[diphenyl-,(S)-;Phosphine,[(1S)-5,5',6,6',7,7',8,8'-octahydro[1,1'-binaphthalene]-2,2'-diyl]bis[diphenyl-(9CI);(S)-2,2'-Bis(diphenylphosphino)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl;(S)-H8-BINAP;
Melting Point: 207-208°C
Boiling Point: 745.626 °C at 760 mmHg
Flash Point: 433.022 °C
PSA: 27.18000
LogP: 8.62760
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Specification

This chemical is called 5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalene-2,2'-diylbis(diphenylphosphane), and its CAS registry number is 139139-93-8. With the molecular formula of C44H40P2, its molecular weight is 630.74. 

Other characteristics of the 5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalene-2,2'-diylbis(diphenylphosphane) can be summarised as followings: (1)ACD/LogP: 14.29; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 14.29; (4)ACD/LogD (pH 7.4): 14.29; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 27.18 Å2; (13)Flash Point: 433 °C; (14)Enthalpy of Vaporization: 104.87 kJ/mol; (15)Boiling Point: 745.6 °C at 760 mmHg; (16)Vapour Pressure: 3.23E-21 mmHg at 25°C. 

You can still convert the following datas into molecular structure:
1.SMILES: c1(ccc6c(c1c4c5c(ccc4P(c2ccccc2)c3ccccc3)CCCC5)CCCC6)P(c7ccccc7)c8ccccc8
2.InChI: InChI=1/C44H40P2/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38/h1-12,19-26,29-32H,13-18,27-28H2
3.InChIKey: ANSOKCGDSQQISA-UHFFFAOYAR